Interatomic interactions and electronic properties of NaCl-type TixAl1-xNy

A. L. Ivanovsky; R. F. Sabiryanov

doi:10.1016/0022-3697(93)90014-I

Interatomic interactions and electronic properties of NaCl-type Ti_xAl_1-xN_y

A. L. Ivanovsky, R. F. Sabiryanov

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

Using the non-empirical discrete-variational method, the calculations for clusters simulating cubic TiN and Ti_xAl_1-xN_y alloys were carried out. The changes of the total density-of-states (TDOS) and local density-of-states (LDOS), of the charge distribution and the nature of the interatomic interactions occurring with the introduction of Al atoms into the sites of the TiN metallic sublattice are discussed.

Original language	English (US)
Pages (from-to)	1061-1064
Number of pages	4
Journal	Journal of Physics and Chemistry of Solids
Volume	54
Issue number	9
DOIs	https://doi.org/10.1016/0022-3697(93)90014-I
State	Published - Sep 1993
Externally published	Yes

Keywords

Ti-Al-N refractory alloy
charge distribution
chemical bonding
electronic structure

ASJC Scopus subject areas

General Chemistry
General Materials Science
Condensed Matter Physics

Access to Document

10.1016/0022-3697(93)90014-I

Cite this

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abstract = "Using the non-empirical discrete-variational method, the calculations for clusters simulating cubic TiN and TixAl1-xNy alloys were carried out. The changes of the total density-of-states (TDOS) and local density-of-states (LDOS), of the charge distribution and the nature of the interatomic interactions occurring with the introduction of Al atoms into the sites of the TiN metallic sublattice are discussed.",

keywords = "Ti-Al-N refractory alloy, charge distribution, chemical bonding, electronic structure",

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year = "1993",

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AU - Ivanovsky, A. L.

AU - Sabiryanov, R. F.

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N2 - Using the non-empirical discrete-variational method, the calculations for clusters simulating cubic TiN and TixAl1-xNy alloys were carried out. The changes of the total density-of-states (TDOS) and local density-of-states (LDOS), of the charge distribution and the nature of the interatomic interactions occurring with the introduction of Al atoms into the sites of the TiN metallic sublattice are discussed.

AB - Using the non-empirical discrete-variational method, the calculations for clusters simulating cubic TiN and TixAl1-xNy alloys were carried out. The changes of the total density-of-states (TDOS) and local density-of-states (LDOS), of the charge distribution and the nature of the interatomic interactions occurring with the introduction of Al atoms into the sites of the TiN metallic sublattice are discussed.

KW - Ti-Al-N refractory alloy

KW - charge distribution

KW - chemical bonding

KW - electronic structure

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